ChemFOnt: Showing chemical card for 3'-O-Methylderhamnosylmaysin (CFc000281394)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:32:44 UTC

Chemfont ID

CFc000281394

Molecule Identification

Common Name

3'-O-Methylderhamnosylmaysin

Definition

3'-o-methylderhamnosylmaysin is a member of the class of compounds known as flavonoid c-glycosides. Flavonoid c-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. 3'-o-methylderhamnosylmaysin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 3'-o-methylderhamnosylmaysin can be found in corn, which makes 3'-o-methylderhamnosylmaysin a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₂H₂₀O₁₀

Average Molecular Weight

444.3882

Monoisotopic Molecular Weight

444.10564686

IUPAC Name

6-[(3R,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

Traditional Name

6-[(3R,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

CAS Registry Number

None

SMILES

COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(C3O[C@@H](C)C(=O)[C@@H](O)[C@H]3O)=C(O)C=C2O1

InChI Identifier

InChI=1S/C22H20O10/c1-8-18(26)20(28)21(29)22(31-8)17-12(25)7-15-16(19(17)27)11(24)6-13(32-15)9-3-4-10(23)14(5-9)30-2/h3-8,20-23,25,27-29H,1-2H3/t8-,20+,21+,22?/m0/s1

InChI Key

ZXKDFTZACWMRCV-QHXVAADCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid C-glycosides

Alternative Parents

Substituents

Flavonoid c-glycoside
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Chromone
Methoxyphenol
Benzopyran
1-benzopyran
Phenoxy compound
Methoxybenzene
Anisole
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Benzenoid
Monocyclic benzene moiety
Oxane
Pyran
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Cyclic ketone
1,2-diol
Ketone
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Carbonyl group
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0301878)

Food

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.82 g/L	ALOGPS
logP	1.76	ALOGPS
logP	1.45	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	6.2	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	110.18 m³·mol⁻¹	ChemAxon
Polarizability	44.02 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0301878

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001562

KNApSAcK ID

Not Available

Chemspider ID

59696204

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3'-O-Methylderhamnosylmaysin (CFc000281394)

MOL for CFc000281394 (3'-O-Methylderhamnosylmaysin)

3D MOL for CFc000281394 (3'-O-Methylderhamnosylmaysin)

3D SDF for CFc000281394 (3'-O-Methylderhamnosylmaysin)

3D-SDF for CFc000281394 (3'-O-Methylderhamnosylmaysin)

PDB for CFc000281394 (3'-O-Methylderhamnosylmaysin)

3D PDB for CFc000281394 (3'-O-Methylderhamnosylmaysin)

SMILES for CFc000281394 (3'-O-Methylderhamnosylmaysin)

INCHI for CFc000281394 (3'-O-Methylderhamnosylmaysin)

Structure for CFc000281394 (3'-O-Methylderhamnosylmaysin)

3D Structure for CFc000281394 (3'-O-Methylderhamnosylmaysin)